GENERAL INFO

Title: 000153390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -953.499220207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6013 5.5925 3.2401 7.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2621 -115.2094 -117.0260 4.4953 -7.0457 -6.6055

JOB |

Energies

Energy Value Units
SCF Done: -953.499234960 Eh
Zero-point correction 0.306985 Eh
Thermal correction to Energy 0.325571 Eh
Thermal correction to Enthalpy 0.326516 Eh
Thermal correction to Gibbs Free Energy 0.261179 Eh
Sum of electronic and zero-point Energies -953.192250 Eh
Sum of electronic and thermal Energies -953.173664 Eh
Sum of electronic and thermal Enthalpies -953.172719 Eh
Sum of electronic and thermal Free Energies -953.238056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7204 -5.4469 -3.3157 7.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4210 -115.5752 -117.3094 -4.7501 6.9367 -6.7126

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